3-ethyl-2,4-dihydrochromene-3-carbonitrile

C12H13NO — CID 65409375

IUPAC3-ethyl-2,4-dihydrochromene-3-carbonitrile
SMILESCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C12H13NO/c1-2-12(8-13)7-10-5-3-4-6-11(10)14-9-12/h3-6H,2,7,9H2,1H3
InChIKeyWRNSEJZFIPTXGC-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.54
Rot. Bonds1

About 3-ethyl-2,4-dihydrochromene-3-carbonitrile

3-ethyl-2,4-dihydrochromene-3-carbonitrile (PubChem CID 65409375) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-ethyl-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-ethyl-2,4-dihydrochromene-3-carbonitrile
PubChem CID65409375
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-ethyl-2,4-dihydrochromene-3-carbonitrile
SMILESCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C12H13NO/c1-2-12(8-13)7-10-5-3-4-6-11(10)14-9-12/h3-6H,2,7,9H2,1H3
InChIKeyWRNSEJZFIPTXGC-UHFFFAOYSA-N
XLogP2.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-ethyl-2,4-dihydrochromene-3-carbonitrile (CID 65409375) is 3-ethyl-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-ethyl-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-ethyl-2,4-dihydrochromene-3-carbonitrile is CCC1(C#N)COc2ccccc2C1.
What is the InChIKey of 3-ethyl-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is WRNSEJZFIPTXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-12(8-13)7-10-5-3-4-6-11(10)14-9-12/h3-6H,2,7,9H2,1H3.
What are the key properties of 3-ethyl-2,4-dihydrochromene-3-carbonitrile?
3-ethyl-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 65409375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).